Initial public commit of this basic MD code

Simulation of interacting particles

1 files changed, 33 insertions, 0 deletions

diff --git a/examples/water.py b/examples/water.py
new file mode 100644
index 0000000..64d62d3
--- /dev/null
+++ b/examples/water.py
@@ -0,0 +1,33 @@
+from interacticle import MoleculeCollection, LennardJones, Coulomb, Simulation
+
+import interacticle.visualizer
+from interacticle.visual import WireBox, MolecularLinks, VelocityHistogram, TemperaturePlot
+
+from library import Water
+
+setup = MoleculeCollection()
+
+setup.potential(LennardJones(15.9992, 0.31776, 0.792324))
+setup.potential(Coulomb(15.9992, -0.8450))
+setup.potential(Coulomb( 1.0079,  0.4225))
+
+for x in range(4):
+    for y in range(4):
+        for z in range(4):
+            setup.add(Water, (0.2+0.7*x,0.2+0.7*y,0.2+0.7*z))
+
+setup.domain_size = 5
+setup.tau = 0.0001
+setup.cutoff = 2.6
+
+setup.max_lennard_jones = 500
+setup.max_coulomb = 500
+
+setup.statistics_step = 100
+setup.neighborhood_step = 500
+
+simulation = Simulation(setup, opengl = True)
+
+histogram = VelocityHistogram(simulation, [1.1,0.5], [1,0.5])
+
+interacticle.visualizer.simulate(setup, simulation, [ WireBox(setup.domain_size), MolecularLinks(simulation), histogram ], 100)